ACCESSION: MSBNK-Eawag-EQ327805
RECORD_TITLE: Mianserin-N-Oxide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3278
CH$NAME: Mianserin-N-Oxide
CH$NAME: 1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine 2-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20N2O
CH$EXACT_MASS: 280.15756
CH$SMILES: C[N+]1(CCN2c3ccccc3Cc4ccccc4C2C1)[O-]
CH$IUPAC: InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3
CH$LINK: CAS
62510-46-7
CH$LINK: PUBCHEM
CID:3085244
CH$LINK: INCHIKEY
VVDXWJOYXVNLLQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2342189
CH$LINK: COMPTOX
DTXSID70891482
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 281.1644
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00dl-4940000000-f19b8c4569867428f236
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
57.0573 C3H7N+ 1 57.0573 -0.54
58.0525 C2H6N2+ 1 58.0525 -0.68
58.0651 C3H8N+ 1 58.0651 -0.27
65.0385 C5H5+ 1 65.0386 -0.87
66.0463 C5H6+ 1 66.0464 -0.93
70.0651 C4H8N+ 1 70.0651 -0.51
71.0603 C3H7N2+ 1 71.0604 -0.77
71.0729 C4H9N+ 1 71.073 -0.57
72.0807 C4H10N+ 1 72.0808 -0.91
74.06 C3H8NO+ 1 74.06 -1.22
79.0542 C6H7+ 1 79.0542 -0.08
83.0604 C4H7N2+ 1 83.0604 -0.18
85.076 C4H9N2+ 1 85.076 -0.53
88.0757 C4H10NO+ 1 88.0757 0.45
89.0386 C7H5+ 1 89.0386 0.15
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.28
95.049 C6H7O+ 1 95.0491 -1.17
103.0541 C8H7+ 1 103.0542 -0.84
104.0495 C7H6N+ 1 104.0495 0.23
104.0621 C8H8+ 1 104.0621 0.27
105.0699 C8H9+ 1 105.0699 0.41
106.0652 C7H8N+ 1 106.0651 0.7
115.0542 C9H7+ 1 115.0542 -0.32
116.0494 C8H6N+ 1 116.0495 -0.22
117.0572 C8H7N+ 1 117.0573 -1.03
117.0698 C9H9+ 1 117.0699 -0.48
118.0651 C8H8N+ 1 118.0651 -0.47
120.0809 C8H10N+ 1 120.0808 0.78
128.0494 C9H6N+ 1 128.0495 -0.28
128.0618 C10H8+ 1 128.0621 -1.73
129.0698 C10H9+ 1 129.0699 -0.28
130.0651 C9H8N+ 1 130.0651 -0.58
131.0729 C9H9N+ 1 131.073 -0.23
132.0807 C9H10N+ 1 132.0808 -0.65
142.0652 C10H8N+ 1 142.0651 0.59
143.073 C10H9N+ 1 143.073 0.2
144.0807 C10H10N+ 1 144.0808 -0.25
145.0759 C9H9N2+ 1 145.076 -0.79
145.0886 C10H11N+ 1 145.0886 -0.01
146.0598 C9H8NO+ 1 146.06 -1.78
146.0965 C10H12N+ 1 146.0964 0.78
152.0619 C12H8+ 1 152.0621 -1.26
153.0701 C12H9+ 1 153.0699 1.2
154.065 C11H8N+ 1 154.0651 -0.75
155.0603 C10H7N2+ 1 155.0604 -0.74
157.0884 C11H11N+ 1 157.0886 -1.53
158.0964 C11H12N+ 1 158.0964 -0.23
165.0698 C13H9+ 1 165.0699 -0.28
166.0777 C13H10+ 1 166.0777 -0.01
167.0729 C12H9N+ 1 167.073 -0.18
167.0854 C13H11+ 1 167.0855 -0.58
170.0963 C12H12N+ 1 170.0964 -0.62
171.0916 C11H11N2+ 1 171.0917 -0.2
177.0573 C13H7N+ 1 177.0573 0.11
177.07 C14H9+ 1 177.0699 0.58
178.0776 C14H10+ 1 178.0777 -0.4
179.0855 C14H11+ 1 179.0855 -0.37
180.0807 C13H10N+ 1 180.0808 -0.25
180.0934 C14H12+ 1 180.0934 0.05
185.1072 C12H13N2+ 1 185.1073 -0.46
190.065 C14H8N+ 1 190.0651 -0.77
190.0778 C15H10+ 1 190.0777 0.36
191.0855 C15H11+ 1 191.0855 -0.35
192.0807 C14H10N+ 1 192.0808 -0.45
193.0886 C14H11N+ 1 193.0886 -0.21
194.0965 C14H12N+ 1 194.0964 0.43
202.0777 C16H10+ 1 202.0777 -0.06
203.0854 C16H11+ 1 203.0855 -0.67
204.0808 C15H10N+ 1 204.0808 0.27
204.0932 C16H12+ 1 204.0934 -0.65
205.0886 C15H11N+ 1 205.0886 -0.2
206.0965 C15H12N+ 1 206.0964 0.12
207.104 C15H13N+ 1 207.1043 -1.02
208.112 C15H14N+ 1 208.1121 -0.17
209.0833 C14H11NO+ 1 209.0835 -0.79
215.0856 C17H11+ 1 215.0855 0.48
216.0807 C16H10N+ 1 216.0808 -0.3
217.0886 C16H11N+ 1 217.0886 0
218.0964 C16H12N+ 1 218.0964 -0.26
219.0917 C15H11N2+ 1 219.0917 0.02
219.1042 C16H13N+ 1 219.1043 -0.32
220.1121 C16H14N+ 1 220.1121 -0.07
221.1197 C16H15N+ 1 221.1199 -0.95
222.1277 C16H16N+ 1 222.1277 -0.12
230.0962 C17H12N+ 1 230.0964 -0.81
231.1042 C17H13N+ 1 231.1043 -0.09
232.1004 C16H12N2+ 1 232.0995 3.84
232.1118 C17H14N+ 1 232.1121 -1.06
233.1073 C16H13N2+ 1 233.1073 -0.15
234.1277 C17H16N+ 1 234.1277 -0.03
235.1228 C16H15N2+ 1 235.123 -0.62
246.115 C17H14N2+ 1 246.1151 -0.41
247.1229 C17H15N2+ 1 247.123 -0.38
248.1307 C17H16N2+ 1 248.1308 -0.24
249.1385 C17H17N2+ 1 249.1386 -0.42
261.1382 C18H17N2+ 1 261.1386 -1.51
262.1465 C18H18N2+ 1 262.1464 0.08
263.1543 C18H19N2+ 1 263.1543 0.25
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
56.0495 8411955 38
57.0573 2879522.8 13
58.0525 1936119 8
58.0651 7717265.5 35
65.0385 221147.7 1
66.0463 230185.4 1
70.0651 49234224 224
71.0603 8273194.5 37
71.0729 22091268 100
72.0807 178239456 811
74.06 6010657 27
79.0542 235771.4 1
83.0604 299468.3 1
85.076 6041526.5 27
88.0757 873020.6 3
89.0386 694636.8 3
90.0464 4085596.5 18
91.0542 7009813 31
92.0494 628504 2
95.049 269839.5 1
103.0541 1712852.6 7
104.0495 1886032.4 8
104.0621 672817.4 3
105.0699 1021755.1 4
106.0652 1090491.1 4
115.0542 29117454 132
116.0494 2303692.2 10
117.0572 1360286.4 6
117.0698 17709980 80
118.0651 8996876 40
120.0809 677018.9 3
128.0494 841314.2 3
128.0618 274496.2 1
129.0698 1598710.9 7
130.0651 3847939.5 17
131.0729 635703.9 2
132.0807 2153641.5 9
142.0652 966837 4
143.073 3984380 18
144.0807 12501492 56
145.0759 225102.9 1
145.0886 1510152.5 6
146.0598 300860.5 1
146.0965 736165.3 3
152.0619 1197459.2 5
153.0701 220465.1 1
154.065 241563.6 1
155.0603 233605.5 1
157.0884 565486.4 2
158.0964 21801536 99
165.0698 13419326 61
166.0777 6977541.5 31
167.0729 2278682.8 10
167.0854 1095136.6 4
170.0963 379951.8 1
171.0916 913381.9 4
177.0573 238020.4 1
177.07 322052.1 1
178.0776 41983252 191
179.0855 30672002 139
180.0807 376833.1 1
180.0934 335740.7 1
185.1072 318356.6 1
190.065 2821212.5 12
190.0778 655703.6 2
191.0855 48189536 219
192.0807 57439392 261
193.0886 219445824 999
194.0965 3868813.8 17
202.0777 2232974 10
203.0854 9013713 41
204.0808 11766620 53
204.0932 1327013.9 6
205.0886 9203244 41
206.0965 9649804 43
207.104 2687712.2 12
208.112 7560479 34
209.0833 378196.7 1
215.0856 220495.3 1
216.0807 393778.4 1
217.0886 7011352 31
218.0964 12438232 56
219.0917 4412131 20
219.1042 5129037.5 23
220.1121 148405072 675
221.1197 292724.9 1
222.1277 372297.1 1
230.0962 1506862.6 6
231.1042 1612151.4 7
232.1004 424905.5 1
232.1118 3786824 17
233.1073 12598260 57
234.1277 253679.3 1
235.1228 3423806 15
246.115 365251 1
247.1229 12981451 59
248.1307 14865165 67
249.1385 13273816 60
261.1382 1937927.6 8
262.1465 969175.7 4
263.1543 4733380 21
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